Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the complexity of electron repulsion integral (ERI) handling by expanding products of atomic orbital (AO) basis functions in a set of auxiliary basis functions. The loss of accuracy is negligible compared with other sources of errors. Given that the auxiliary basis set is only a few times larger than the AO basis set, DF can offer significant computational savings, both in the form of storage and computational effort.
Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions
AQUILANTE, FRANCESCO;
2014
Abstract
Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the complexity of electron repulsion integral (ERI) handling by expanding products of atomic orbital (AO) basis functions in a set of auxiliary basis functions. The loss of accuracy is negligible compared with other sources of errors. Given that the auxiliary basis set is only a few times larger than the AO basis set, DF can offer significant computational savings, both in the form of storage and computational effort.File in questo prodotto:
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